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Journal articles on the topic 'Electronegativity atoms'

Author: Grafiati

Published: 28 May 2022

Last updated: 31 July 2025

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1

Robles-Navarro, Andrés, Carlos Cárdenas, and Patricio Fuentealba. "Electronegativity under Confinement." Molecules 26, no. 22 (2021): 6924. http://dx.doi.org/10.3390/molecules26226924.

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The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known that, in high-pressure regimes, the reactivity properties of atoms can change, and, thus, the bond patterns in molecules and solids are affected. In this work, we studied the effects of high pressure modeled by a confining potential on different definitions of electronegativity and, additionally, tested the accuracy of first-order perturbation theory in the context of density fu

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2

GHOSH, DULAL C. "A NEW SCALE OF ELECTRONEGATIVITY BASED ON ABSOLUTE RADII OF ATOMS." Journal of Theoretical and Computational Chemistry 04, no. 01 (2005): 21–33. http://dx.doi.org/10.1142/s0219633605001556.

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A new scale of electronegativity is designed on the basis of the environment independent absolute radii of atoms. In this scale, the electronegativity is an intrinsic free-atom property and the basis of assumption is quantum mechanically viable. The qualitative relation between the size and electronegativity is relied upon and a quantitative general formula of evaluation of electronegativity in terms of the absolute radii of atoms is suggested as χ = a × (1/R)+ b, where χ is electronegativity and R is absolute radius of atoms, a and b are two constants determined by least square fitting for ea

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3

P, Ramakrishnan. "Electronegativity A Force or Energy." International Journal of Trend in Scientific Research and Development 3, no. 4 (2019): 665–85. https://doi.org/10.31142/ijtsrd23864.

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Electronegativity as force or energy leads to new ansatz at critical point in binding or bonding state in between two similar atoms or dissimilar atoms. Electronegativity as a quantum mechanical entity energy or non quantum entity force is yet to be answered. The dual approach to electronegativity has been discussed in this paper. The aim of this paper is to prove that Electronegativity as Hellman Feynman Force is more accurate and absolute. Electronegativity has been computed using the Hartree Fock and Rothan Hrtree Fock energy equations and equivalent electrostatic force equation. P Ramakris

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4

Karol, Paul J. "Extending electronegativities to superheavy Main Group atoms." Chemistry International 42, no. 3 (2020): 12–15. http://dx.doi.org/10.1515/ci-2020-0305.

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AbstractIUPAC recently published recommendations on rules for oxidation states within which was an endorsement of the electronegativity scale, called configuration energies, conceived by Allen and constructed from available calculated results. In conjunction with the International Year of the Periodic Table and the recognized extension of the Periodic Table through the end of its seventh period, it seemed timely to broaden those simple electronegativity calculations to include Main Group superheavy elements.

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5

Batsanov, Stepan S., and Andrei S. Batsanov. "Solid-state electronegativity of atoms: new approaches." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77, no. 4 (2021): 495–505. http://dx.doi.org/10.1107/s2052520621004704.

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Electronegativities (EN) of 65 elements (H to Bi, except lanthanides and noble gases, plus U and Th) in solids were derived from various observed parameters, namely, bond energies in solids, structural geometry, work functions and force constants, yielding a set of internally consistent values. The solid-state electronegativities are generally lower than the conventional (`molecular') values, due to different coordination numbers and electronic structure in a solid versus a molecule; the decrease is stronger for metals than for non-metals, hence binary compounds have a wider EN difference and

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6

Putz, Mihai V. "Chemical Bonding by the Chemical Orthogonal Space of Reactivity." International Journal of Molecular Sciences 22, no. 1 (2020): 223. http://dx.doi.org/10.3390/ijms22010223.

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The fashionable Parr–Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond is refined and generalized here by introducing the concepts of chemical power within the chemical orthogonal space (COS) in terms of electronegativity and chemical hardness. Electronegativity and chemical hardness are conceptually orthogonal, since there are opposite tendencies in bonding, i.e., reactivity vs. stability or the HOMO-LUMO middy level vs. the HOMO-LUMO interval (gap). Thus, atoms-in-molecu

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7

Sauterer, Roger. "From Backwater to Center Stage: Using Electronegativity as a Central Concept for Understanding Chemical Principles in Biology Classes." American Biology Teacher 73, no. 8 (2011): 480–83. http://dx.doi.org/10.1525/abt.2011.73.8.10.

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Understanding basic chemical concepts, including bonding, polar and nonpolar molecules, and hydrogen bonds is difficult for many biology students, who often have minimal chemistry backgrounds. The concept of electronegativity is introduced at the beginning of the chemical foundations part of a biology course as a central integrative concept. By using the electronegativity concept and an associated line graph, students gain an understanding of why ionic and covalent bonds form and which atoms form them, why atoms form polar and nonpolar covalent bonds, and what chemical groups can form hydrogen

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8

Komorowski, Ludwik, and Józef Lipiński. "Quantumchemical electronegativity and hardness indices for bonded atoms." Chemical Physics 157, no. 1-2 (1991): 45–60. http://dx.doi.org/10.1016/0301-0104(91)87129-j.

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9

Lu, Mingyue, Lirong Zheng, Rongguan Li, Qingxin Guan, and Wei Li. "Efficient hydrogenation performance improvement of MoP and Ni2P catalysts by adjusting the electron distribution around Mo and Ni atoms." RSC Advances 6, no. 69 (2016): 65081–88. http://dx.doi.org/10.1039/c6ra09862b.

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10

Farfán-Paredes, Mónica, Oscar González-Antonio, Diana E. Tahuilan-Anguiano, et al. "Physicochemical and computational insight of 19F NMR and emission properties of meso-(o-aryl)-BODIPYs." New Journal of Chemistry 44, no. 45 (2020): 19459–71. http://dx.doi.org/10.1039/d0nj02576c.

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11

Dulal, C. Ghosh. "The scales and concept of electro negativity." Journal of Indian Chemical Society Vol. 80, May 2003 (2003): 527–33. https://doi.org/10.5281/zenodo.5839522.

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Department of Chemistry, University of Kalyani, Kalyani-741 235, India <em>E-mail</em>: dulal@klyuniv.ernet.in <em>Manuscript received 16 December 2002</em> The prevailing concepts and the scales of electronegativity are discussed and reviewed. Although the electronegativity has no quantum mechanical operator and is not an experimentally measurable property, it is a true chemical entity manifest itself and the idea is indispensable qualitative tool in physics, chemistry, biology, and geology. The problem of unit electronegativity is probably solved in favour of energy unit. It is also argued t

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12

Batsanov, Stepan S. "Energy Electronegativity and Chemical Bonding." Molecules 27, no. 23 (2022): 8215. http://dx.doi.org/10.3390/molecules27238215.

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Historical development of the concept of electronegativity (EN) and its significance and prospects for physical and structural chemistry are discussed. The current cutting-edge results are reviewed: new methods of determining the ENs of atoms in solid metals and of bond polarities and effective atomic charges in molecules and crystals. The ENs of nanosized elements are calculated for the first time, enabling us to understand their unusual reactivity, particularly the fixation of N2 by nanodiamond. Bond polarities in fluorides are also determined for the first time, taking into account the pecu

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13

Proud, Adam J., and Jason K. Pearson. "Using the centre-of-mass of localized electron pairs to quantify electronegativity." Canadian Journal of Chemistry 94, no. 12 (2016): 1077–81. http://dx.doi.org/10.1139/cjc-2016-0291.

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Localized electron pair densities are explored with the purpose of developing a relationship between properties of the electron pair centre-of-mass and atomic electronegativities. These electron pair centre-of-mass densities are determined for the localized molecular orbital representing the A–H bond in a compound AHn (where n = 1–4) for each of the first and second row atoms with available valence sites. By analyzing the topography of these densities, we observe the migration of the electron pair as the electronegativity of atom A changes. We demonstrate strong linear correlations between fea

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14

Politzer, Peter, Jane S. Murray, and M. Edward Grice. "Electronegativity and Average Local Ionization Energy." Collection of Czechoslovak Chemical Communications 70, no. 5 (2005): 550–58. http://dx.doi.org/10.1135/cccc20050550.

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A variation of an earlier formulation of electronegativity by Allen, as the average valence electron ionization energy of a ground-state atom, is proposed. It is shown that the calculated average local ionization energies on the 0.001 a.u. electronic density contours of atoms correlate very well with Allen's values. Our procedure makes it unnecessary to enumerate valence electrons, which can be a problem due to interpenetration of shells.

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15

Zhang, Hongling, Qingtong Liu, Yiying Wang, Zhe Tang, and Panwang Zhou. "Regulation of excited-state intramolecular proton transfer process and photophysical properties for benzoxazole isothiocyanate fluorescent dyes by changing atomic electronegativity." Chinese Journal of Chemical Physics 35, no. 2 (2022): 331–37. http://dx.doi.org/10.1063/1674-0068/cjcp2110209.

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Excited-state intramolecular proton transfer (ESIPT) is favored by researchers because of its unique optical properties. However, there are relatively few systematic studies on the effects of changing the electronegativity of atoms on the ESIPT process and photophysical properties. Therefore, we selected a series of benzoxazole isothiocyanate fluorescent dyes (2-HOB, 2-HSB, and 2-HSeB) by theoretical methods, and systematically studied the ESIPT process and photophysical properties by changing the electronegativity of chalcogen atoms. The calculated bond angle, bond length, energy gap, and inf

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16

GHOSH, DULAL C., and KARTICK GUPTA. "A NEW SCALE OF ELECTRONEGATIVITY OF 54 ELEMENTS OF PERIODIC TABLE BASED ON POLARIZABILITY OF ATOMS." Journal of Theoretical and Computational Chemistry 05, no. 04 (2006): 895–911. http://dx.doi.org/10.1142/s0219633606002726.

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A polarizability (α) based new scale of electronegativity (χ) is proposed. The basic algorithm is suggested by exploiting the fact that both polarizability and electronegativity are periodic properties and they are connected by an inverse relationship. Relying upon their express behavior along the periods of the periodic table, a general and straightforward relation between χ and α is suggested as χ = m(1/α)1/3 + c, where m and c are constants. The constants m and c are evaluated by least square fitting by plotting χ vs. (1/α)1/3 for each period separately. Thereafter, the suggested equation i

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17

Soldevilla, Inés, Aimara García-Camacho, Rinat T. Nasibullin, et al. "Influence of perhalophenyl groups in the TADF mechanism of diphosphino gold(i) complexes." Journal of Materials Chemistry C 10, no. 12 (2022): 4894–904. http://dx.doi.org/10.1039/d1tc04905d.

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Four new perhalophenylgold(i)–diphosphino complexes have been described as TADF emitters. The position and the electronegativity of the halogen atoms in the aromatic ring allow tuning of the photophysical properties.

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18

Chattaraj, Pratim Kumar, and Soma Duley. "Electron Affinity, Electronegativity, and Electrophilicity of Atoms and Ions†." Journal of Chemical & Engineering Data 55, no. 5 (2010): 1882–86. http://dx.doi.org/10.1021/je900892p.

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19

ONODA, Jo, Martin ONDRÁČEK, Pavel JELÍNEK, and Yoshiaki SUGIMOTO. "Electronegativity Determination of Single Atoms by Atomic Force Microscopy." Hyomen Kagaku 38, no. 7 (2017): 341–46. http://dx.doi.org/10.1380/jsssj.38.341.

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20

Rahm, Martin, Roberto Cammi, N. W. Ashcroft, and Roald Hoffmann. "Electron configuration and electronegativity of the atoms under compression." Acta Crystallographica Section A Foundations and Advances 75, a2 (2019): e352-e352. http://dx.doi.org/10.1107/s2053273319092040.

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21

Лазаренко, А. А., К. Ю. Шубина, Е. В. Никитина, Е. В. Пирогов, А. М. Мизеров та М. С. Соболев. "Влияние быстрого термического отжига на распределение атомов азота в GaAsN/GaAs". Физика и техника полупроводников 55, № 11 (2021): 1077. http://dx.doi.org/10.21883/ftp.2021.11.51563.9697.

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The article investigates the effect of rapid thermal annealing of ternary GaAs1-xNx/GaAs solid solutions on the distribution of nitrogen atoms in the crystal lattice. The samples are studied by photoluminescence spectroscopy and high-resolution X-ray diffractometry. Due to the size and electronegativity mismatch of nitrogen and arsenic atoms, nitrogen is incorporated unevenly into the GaAs crystal lattice. Options of the nitrogen atoms arrangement in the GaAs crystal lattice before and after rapid thermal annealing are shown.

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22

P., Khan, and P. Bhattacharyya S. "A constrained variational route to Pauling's electronegativity values†." Journal of Indian Chemical Society Vol. 80, May 2003 (2003): 521–25. https://doi.org/10.5281/zenodo.5839518.

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Department of Chemistry, Jogesh Chandra Chaudhuri College, 30 Prince Anwar Shah Road, Kolkata-700 033, India Deparatment of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Kolkata-700 032, India <em>E-mail :</em> pcspb@mahendra.iacs.res.in    Fax: 91-33-24732805 <em>Manuscript received 12 November 2002</em> Pauling's idea of estimating electronegativities of atoms by using bond-dissociation energy data and the idea of ionic-covalent resonance interaction are examined. Effective Hamiltonian for the perfectly covalent and perfectly ionic structures

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23

Nordholm, Sture. "From Electronegativity towards Reactivity—Searching for a Measure of Atomic Reactivity." Molecules 26, no. 12 (2021): 3680. http://dx.doi.org/10.3390/molecules26123680.

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Pauling introduced the concept of electronegativity of an atom which has played an important role in understanding the polarity and ionic character of bonds between atoms. We set out to define a related concept of atomic reactivity in such a way that it can be quantified and used to predict the stability of covalent bonds in molecules. Guided by the early definition of electronegativity by Mulliken in terms of first ionization energies and Pauling in terms of bond energies, we propose corresponding definitions of atomic reactivity. The main goal of clearly distinguishing the inert gas atoms as

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24

Guan, Xin, Wang Gao, and Qing Jiang. "Design of bimetallic atomic catalysts for CO2 reduction based on an effective descriptor." Journal of Materials Chemistry A 9, no. 8 (2021): 4770–80. http://dx.doi.org/10.1039/d0ta11012d.

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Our descriptor based on the valence and electronegativity of atoms in active centers can effectively describe the activity and selectivity of CO<sub>2</sub> reduction reaction on bimetallic atomic catalysts and thus can be used to screen advanced catalysts.

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25

Kouakou Nobel, N'guessan, Ouattara Wawohinlin Patrice, Bamba Kafoumba, and Ziao Nahossé. "Theoretical calculation of influence of halogen at-oms (F, Cl, Br, I) on arylazopyridine (Azpy) ruthenium complexes behaving as photo sensitizers by DFT method." International Journal of Advanced Chemistry 6, no. 1 (2018): 67. http://dx.doi.org/10.14419/ijac.v6i1.9026.

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Photosensivity prediction of several azopyridine ruthenium complexes by DFT and TDDFT methods was performed. g-RuX2 (Azpy) 2 and d-RuX2(Azpy)2 where X stands for F, Cl, Br and I were studied todetermine their activities when halide atoms shift. So, frontier orbital, NBO, NLMO and MLCT transitions as well as an excited lifetime of those complexes was determined. The main difference between them stems from both the electronegativity of the halide atoms and the structure of each complex. Hence, the rank of halide's electronegativity that is as followscp(F)>cp (Cl)>cp (Br)>cp (I) has been

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26

Komorowski, Ludwik. "Chemical Hardness and L. Pauling’s Scale of Electronegativity." Zeitschrift für Naturforschung A 42, no. 7 (1987): 767–73. http://dx.doi.org/10.1515/zna-1987-0718.

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The energy of the charge transfer interaction is expressed using absolute electronegativities and hardness parameters. The master equation appears to bind together Pauling and Mulliken scales by the factor (7/4 π ε0)1/2 = 3.174 V1/2 nm1/2 electron-1/2. An index of charge transfer affinity (CTA) is proposed as possible measure of the tendency to ionic bonding between atoms.

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27

Kim, Hidong, Seok-Joo Lee, Jae-Eun Kim, Hae Yong Park, Seok-Kyun Oh, and Wha-Tek Kim. "Absorption spectra of Co2+ in AgInS2 orthorhombic single crystals." Journal of Materials Research 16, no. 4 (2001): 975–78. http://dx.doi.org/10.1557/jmr.2001.0137.

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The optical absorption spectra of AgInS2:Co2+ single crystals grown by chemical transport reaction using iodine as a transporting medium have been studied at 6 K. The peaks can be explained by the transitions of Co2+ in the Td symmetry with the spin-orbit coupling, which means that the deviations of the atomic sites from those of the ideal wurtzite structure can be considered negligibly small. The consideration of both the crystal field parameters and the electronegativity difference between atoms may indicate that Co atoms substitute In atoms.

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28

Lazarenko A. A., Shubina K. Yu., Nikitina E. V., Pirogov E. V., Mizerov A. M., and Sobolev M. S. "Influence of rapid thermal annealing on the distribution of nitrogen atoms in GaAsN/GaAs." Semiconductors 56, no. 13 (2022): 2077. http://dx.doi.org/10.21883/sc.2022.13.53904.9697.

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The article investigates the effect of rapid thermal annealing of ternary GaAs1-xNx/GaAs solid solutions on the distribution of nitrogen atoms in the crystal lattice. The samples are studied by photoluminescence spectroscopy and high-resolution X-ray diffractometry. Due to the size and electronegativity mismatch of nitrogen and arsenic atoms, nitrogen is incorporated unevenly into the GaAs crystal lattice. Options of the nitrogen atoms arrangement in the GaAs crystal lattice before and after rapid thermal annealing are shown. Keywords: dilute nitrides, heterostructures, molecular-beam epitaxy,

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29

Magnusson, E. "Electronegativity Equalization and the Deformation of Atomic Orbitals in Molecular Wavefunctions." Australian Journal of Chemistry 41, no. 6 (1988): 827. http://dx.doi.org/10.1071/ch9880827.

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Electronegativity equalization, which must accompany the formation of a chemical bond, occurs when electronic charge is transferred between the bound atoms but also by changes in the radial dependence of the atomic orbitals involved in the bonding. The degree of contraction or expansion of the atomic orbitals may be studied by analysing ab initio MO wavefunctions calculated with flexible basis sets. The effects on the hydrogen orbital are marked, the 1sHmean radius being progressively reduced by 9-23% across the series of first row hydrides (BH3 to HF) from its value in the hydrogen atom. The

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30

Vajary, Rana Alizadeh, Meysam Bagheri Tagani та Sahar Izadi Vishkayi. "The effect of halogen atom adsorption on electrical and mechanical properties of β12 borophene sheet". Modern Physics Letters B 32, № 28 (2018): 1850347. http://dx.doi.org/10.1142/s0217984918503475.

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Borophene as a monolayer of boron atoms has been recently synthesized. Experimental reports show that the borophene can have different stable phases. In this paper, we study the effect of halogen atom adsorption on electrical and mechanical properties of [Formula: see text] borophene sheet using density functional theory. Adsorption of F, Cl, Br and I is considered and it is found that electronegativity and mass of halogen atom significantly affect the mechanical ability of the sheet. Young’s modulus of the sheet is decreased in the presence of halogen atoms. In addition, halogen atoms control

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31

Cheng, Fu-Hung, Yu-Hsiang Liu, Wei-Te Lee, et al. "Silver(i) coordination polymers based on halogenated cyanoformamidine: roles of oxyanions and halogen atoms in the structural diversity." CrystEngComm 23, no. 9 (2021): 1961–68. http://dx.doi.org/10.1039/d1ce00025j.

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32

Feng, Chun Bao, Jin Lan Nie, and Xiao Tao Zu. "The Effect of Oxygen in ∑3(114) CulnSe₂ Grain Boundary." Advanced Materials Research 645 (January 2013): 105–8. http://dx.doi.org/10.4028/www.scientific.net/amr.645.105.

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Using density functional theory calculation, we show that oxygen (O) exhibits an interesting effect in CuInSe2. The Se atoms with dangling bonds in a Se-rich ∑3 (114) grain boundary (GB) create deep gap states due to strong interaction between Se atoms. However, when such a Se atom is substituted by an O atom, due to their smaller atomic size and stronger electronegativity, the deep gap states are shifted to lower energy regions close or even below the top of the valence band, which is beneficial to CuInSe2 solar cell.

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33

Wu, Yu, Xiaoguang Ma, Fang Yuan, Jipeng Sui, Meishan Wang, and Chuanlu Yang. "An alternative indicator of annihilated electrons in atoms: Rahm's electronegativity scale." Physics Letters A 401 (June 2021): 127324. http://dx.doi.org/10.1016/j.physleta.2021.127324.

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34

Lipiński, Józef, and Ludwik Komorowski. "The solvent effect on the electronegativity and hardness of bonded atoms." Chemical Physics Letters 262, no. 3-4 (1996): 449–54. http://dx.doi.org/10.1016/0009-2614(96)01066-4.

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35

Islam, Nazmul, and Dulal C. Ghosh. "The Electronegativity and the Global Hardness Are Periodic Properties of Atoms." Journal of Quantum Information Science 01, no. 03 (2011): 135–41. http://dx.doi.org/10.4236/jqis.2011.13019.

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36

Liebman, Joel F., and James E. Huheey. "Comments on ‘‘Introduction to the chemistry of fractionally charged atoms: Electronegativity’’." Physical Review D 36, no. 5 (1987): 1559–61. http://dx.doi.org/10.1103/physrevd.36.1559.

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37

Kuganathan, Navaratnarajah, and Sashikesh Ganeshalingam. "Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes." Micro 1, no. 1 (2021): 140–50. http://dx.doi.org/10.3390/micro1010011.

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Functionalisation of single-walled carbon nanotubes (SWNTs) with atoms and molecules has the potential to prepare charge–transfer complexes for numerous applications. Here, we used density functional theory with dispersion correction (DFT + D) to examine the encapsulation and adsorption efficacy of single-walled carbon nanotubes to trap halogens. Our calculations show that encapsulation is exoergic with respect to gas-phase atoms. The stability of atoms inside SWNTs is revealed by the charge transfer between nanotubes and halogens. Encapsulation of halogens in the form of diatomic molecules is

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38

Котомкин, Алексей Викторович, Наталья Петровна Русакова, Владимир Владимирович Туровцев, and Юрий Димитриевич Орлов. "ELECTRON PARAMETERS OF 1,1,1,2 - TETRAFLUOROALKANES." Вестник Тверского государственного университета. Серия: Химия, no. 2(44) (June 25, 2021): 106–12. http://dx.doi.org/10.26456/vtchem2021.2.10.

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Найдена равновесная структура молекул ряда тетрафторалканов вида CF-CFH-(CH) -CH, где 0 ≤ n ≤ 7; в рамках QTAIM вычислены электронные параметры групп, рассмотрены внутримолекулярные взаимодействия, построена шкала электроотрицательностей групп. Within the «quantum theory of atoms in molecules» (QTAIM) the electron structure of molecules of the tetrafluorinealkane series CF-CFH-(CH)-CH, where 1 ≤ n ≤ 7, was studied. Intramolecular interactions were considered. Series of electronegativity of the functional groups has been made.

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39

VERMA, AJAY SINGH, SHEETAL SHARMA, and V. K. JINDAL. "EVALUATING OPTICAL PARAMETERS FROM ELECTRONIC STRUCTURE AND CRYSTAL STRUCTURE FOR BINARY (ANB8-N) AND TERNARY $({\rm A}^N {\rm B}^{2 + N}{\rm C}^{7 - N}_2)$ TETRAHEDRAL SEMICONDUCTORS." Modern Physics Letters B 24, no. 24 (2010): 2511–24. http://dx.doi.org/10.1142/s0217984910024821.

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In this paper, we present new empirical relations to evaluate opto-electronic properties such as refractive index (n), band gap (Eg) and optical electronegativity (Δχ) in terms of electronic structure of atoms (i.e. valence electrons) and crystal structure of materials (i.e. nearest-neighbor distance, d) for zinc blende ( A II B VI and A III B V ) and chalcopyrites ([Formula: see text] and [Formula: see text]) structured solids. The refractive index (n), band gap (Eg) and optical electronegativity (Δχ) of these solids exhibit a linear relationship when plotted against the nearest-neighbor dist

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40

Yang, Dapeng, Chang Liu, Meiyi Zhang, and Jinfeng Zhao. "Effects of Chalcogen Atoms on Excited-State Double-Proton Transfer Behavior for 3,6-bis(4,5-Dihydroxyoxazo-2-yl)benzene-1,2-diol Derivatives: A Computational Investigation." Molecules 29, no. 2 (2024): 461. http://dx.doi.org/10.3390/molecules29020461.

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The impact of the chalcogen atomic electronegativity (O, S, and Se atoms) of new organic molecules on excited-state dynamical reactions is self-evident. Inspired by this kind of distinguished photochemical characteristic, in this work, we performed a computational investigation of chalcogen-substituted 3,6-bis(4,5-dihydroxyoxazo-2-yl)benzene-1,2-diol (BDYBD) derivatives (i.e., BDYBD-O, BDYBD-S, and BDYBD-Se). In this paper, we pay close attention to characteristic BDYBD derivatives that contain intramolecular double hydrogen bonds (O1–H2···N3 and O4–H5···N6). The main goal of this study was to

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Chen, Jun-Yu, Ji-Kang Yan, and Guo-You Gan. "The Effect of Cu Doping on the Transformation from Rutile to Anatase and Cu Occupation Tendency in TiO2 Solid Solution." Journal of Spectroscopy 2019 (February 14, 2019): 1–5. http://dx.doi.org/10.1155/2019/6470601.

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TiO2 doped with different amounts of Cu2+ ions (from 0 to 3 mol%) was synthesized by sol-gel method. The samples were characterized by X-ray diffraction (XRD) and Fourier-transform infrared spectroscopy (FTIR). The XRD analysis showed that the Cu-doped TiO2 samples exhibit anatase and rutile phases. The lattice parameters remain unchanged, independent of Cu2+ content. Diameter of TiO2 increased significantly with increasing concentrations of Cu2+. The investigated results indicate that a greater portion of the Cu2+ ions are well incorporated into the anatase and rutile TiO2 lattices. The stret

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Ishida, Kenji. "Creation of ultra-flexible organic piezoelectric film for in vivo power generation." Impact 2021, no. 1 (2021): 36–38. http://dx.doi.org/10.21820/23987073.2021.1.36.

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In the field of chemistry and physics, an electrical dipole of molecule arises from differences of electronegativity of atoms constituting molecules and is quantified by its dipole moment, which is the distance between atoms multiplied by the partial charge. Dipoles hold an enormous amount of promise for a range of different applications in various fields, including sensor technology, semiconductors, nanotechnology and healthcare. Professor Kenji Ishida, who is leading a team based within the Material Physical Chemistry Laboratory at Kobe University in Japan, is focused on working on piezoelec

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Fan, Xianyuan, Hong Liu, Emmanuella Anang, and Dajun Ren. "Effects of Electronegativity and Hydration Energy on the Selective Adsorption of Heavy Metal Ions by Synthetic NaX Zeolite." Materials 14, no. 15 (2021): 4066. http://dx.doi.org/10.3390/ma14154066.

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The adsorption capacity of synthetic NaX zeolite for Pb2+, Cd2+, Cu2+ and Zn2+ in single and multi-component systems were investigated. The effects of electronegativity and hydration energy on the selective adsorption, as well as potential selective adsorption mechanism of the NaX zeolite for Pb2+, Cd2+, Cu2+ and Zn2+ were also discussed. The maximum adsorption capacity order of the heavy metals in the single system was Pb2+ > Cd2+ > Cu2+ > Zn2+, and this could be related to their hydration energy and electronegativity. The values of the separation factors (α) and affinity constant (K

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Rusydi, Febdian. "Electronegativity Effects on Conformational Stability Using Bent's Rule: From Simple Molecules to Acetylcholine." Malaysian Journal of Fundamental and Applied Sciences 20, no. 5 (2024): 1136–48. http://dx.doi.org/10.11113/mjfas.v20n5.3635.

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Hybridization and electronegativity are fundamental concepts in chemistry connected by Bent's rule. This rule explains many aspects of the structural chemistry and reactivity of organic and inorganic compounds. Over decades, the application of Bent's rule has expanded, demonstrating its wide-ranging utility in elucidating molecular stability due to the substitution of highly electronegative atoms. This study successfully leverages Bent's rule to explain conformational energy difference in acetylcholine case using density-functional calculations. We used butane (Group 2) and butanone (Group 3)

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Wang, Guilin, Xiaoqin Feng, Rongrong Ren, Yuxin Wang, Jie Meng, and Jianfeng Jia. "Theoretical Study on ORR/OER Bifunctional Catalytic Activity of Axial Functionalized Iron Polyphthalocyanine." Molecules 29, no. 1 (2023): 210. http://dx.doi.org/10.3390/molecules29010210.

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Designing efficient ORR/OER bifunctional electrocatalysts is very significant for reducing energy consumption and environmental protection. Hence, we studied the ORR/OER bifunctional catalytic activity of iron polyphthalocyanine (FePPc) coordinated by a series of axial ligands which has different electronegative coordination atom (FePPc-L) (L = -CN, -SH, -SCH3, -SC2H5, -I, -Br, -NH2, -Cl, -OCH3, -OH, and -F) in alkaline medium by DFT calculations. Among all FePPc-L, FePPc-CN, FePPc-SH, FePPc-SCH3, and FePPc-SC2H5 exhibit excellent ORR/OER bifunctional catalytic activities. Their ORR/OER overpo

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Preetz, W., та M. Stallbaum. "Darstellung und 11B-NMR-Spektren perhalogenierter closo-Hexaborate Β6ΧnY6-n2-, n=0-6; X ≠ Y= Cl, Br, I / Preparation and 11B NMR Spectra of the Perhalogenated closo-Hexaborates B6XnY6-n2-,n = 0-6; Χ ≠ Υ = Cl, Br, I". Zeitschrift für Naturforschung B 45, № 8 (1990): 1113–17. http://dx.doi.org/10.1515/znb-1990-0801.

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The mixed halogenohexaborates B6XnY6-n2-, n = 1-5; Χ ≠ Υ = Cl, Br, I, including most of the pure stereoisomers for n = 2—4, are prepared for the first time by treatment of the halohydrohexaborates B6XnH6-n2-, X = Cl, Br in aqueous alkaline solution with bromine and iodine or with halogenosuccinimides. The point symmetry is determined from the "B NMR spectra, which show characteristic features for homologous isostructural compounds. In the systems B6XnY6-n2- a considerable dispersion of the 11B signals is observed, for B(X) atoms to lower, for B(Y) atoms to higher field compared with B6X62- and

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Zhu, Yi Min, Bin Bin Luo, and Jin Yue Mi. "Influence of Br Modification on Collecting Property of Dodecanoic Acid." Advanced Materials Research 826 (November 2013): 68–74. http://dx.doi.org/10.4028/www.scientific.net/amr.826.68.

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Bromine atom with strong electronegativity was introduced to a position of dodecanoic acid as a new type collector DZF-3 in iron ore flotation. The structure of DZF-3 synthesized in the paper is verified by FT-IR and 1H-NMR. And the collecting performances of DZF-3 are also presented through a series of flotation experiments of single minerals. Results show that DZF-3 is a kind of efficient collector especially used in room temperature in reverse flotation. Moreover, DZF-3 can collect quartz particles without activated by CaCl2. Mechanism analysis shows that electronegativity and collecting pe

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Johnson, James P., Gregory K. MacLean, Jack Passmore, and Peter S. White. "The preparation and X-ray crystal structure of Te(N3)3SbF6 containing the triazidotellurium(IV) cation, Te(N3)3+." Canadian Journal of Chemistry 67, no. 11 (1989): 1687–92. http://dx.doi.org/10.1139/v89-259.

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The crystal structure of Te(N3)3SbF6 containing the first binary tellurium–nitrogen cation, triazidotellurium(IV) (Te(N3)3+), has been determined by X-ray crystallography. Single crystals of Te(N3)3SbF6 are monoclinic, space group P21/c with a = 9.201(6), b = 8.445(4), c = 13.582(7) Å, β = 100.36(5)°, Z = 4, final R1 = 0.036 for 1286 observed reflections. The structure consists of discrete Te(N3)3+ cations and distorted octahedral SbF6− anions, with some cation–anion interactions. The average Te—Nα—Nβ—Nγ bond distances in Te(N3)3+ are Te—Nα, 1.994(7); Nα—Nβ, 1.237(11); and Nβ—Nγ, 1.116(12) Å.

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Sun, Yuemei, Li Yuan, Xiaoqin Zhu, Weihua Wu, Yifeng Hu, and Zhitang Song. "Understanding the switching mechanism of oxygen-doped Sb phase-change material: Insights from first principles." Journal of Applied Physics 132, no. 11 (2022): 115110. http://dx.doi.org/10.1063/5.0097229.

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The crystalline–amorphous–crystalline transition process of an oxygen-tuned Sb phase-change material has been obtained by employing ab initio molecular dynamic calculations. By analyzing the local atomic arrangement and the electron structure of the SbO system, the intrinsic mechanism is explored to comprehend the material function: (1) ultrafast crystallization and difficulty in creating a glassy state of a pure Sb material might be caused by the resonance bonding of linear arrangement Sb atoms in the rhombohedral phase; (2) the impurity oxygen atoms break the medium and long-range linear arr

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Zhang, Xiuyi, Guangtao Yu, Wei Zhang, E. Yang, and Wei Chen. "Constructing Novel 2D Composite Nanomaterials by Coupling Graphene or Silicene with TM3N2 MXene (TM = Nb, Ta, Mo, and W) to Achieve Highly Efficient HER Catalysts." Molecules 30, no. 11 (2025): 2401. https://doi.org/10.3390/molecules30112401.

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MXenes have emerged as promising candidates for energy storage and catalyst design. Through detailed density functional theory (DFT) calculations, we designed a series of new 2D composite MXene-based nanomaterials by covering excellent TM3N2 MXenes (TM = Nb, Ta, Mo, and W) with graphene or buckled silicene. Our findings demonstrate that this coating can lead to high catalytic activity for hydrogen evolution reactions (HER) in these composite MXene-based systems, with silicene exhibiting superior performance compared to graphene. The relevant carbon and silicon atoms in the coated materials ser

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